Inhomogeneities of charge distribution in porous graphitic carbon nitride g-CxNy nanosheets

doi:10.1140/epjd/e2020-10389-7

	Inhomogeneities of charge distribution in porous graphitic carbon nitride g-CxNy nanosheets
	Liang, Zefen 2,3; He, Tianxiang 1; Xue, Hongtao 2; Tang, Fuling 2; Fan, Ding 2
刊名	European Physical Journal D
	2020-12-01
卷号	74 期号:12
关键词	Charge distribution Graphitic Carbon Nitride Molecular orbitals Orbital calculations Porous materials
ISSN号	14346060
DOI	10.1140/epjd/e2020-10389-7
英文摘要	Abstract: Porous graphitic carbon nitrides g-CxNy (g-CN, g-C2N and g-C3N4) were studied computationally using semi-empirical molecular orbital method to obtain insights into charge distribution in them. It is found that the charge distribution is inhomogeneous but has good symmetry in the symmetrical structure. And sheet boundary has significant effect on the charge distribution. All N atoms have negative charge due to electrons enrichment. The absolute charge value of the edge atoms is significantly larger than that of the internal atoms in g-CN and g-C2N, which is opposite in g-C3N4. For the C atom, all C atoms show positive charge in g-CN. However, in g-C2N, the double-bond and triple-bond C atoms at the boundary have different gain and loss electrons. The internal triple-bond C atoms show the same positive charge value. Graphical abstract: [Figure not available: see fulltext.] © 2020, EDP Sciences / Società Italiana di Fisica / Springer-Verlag GmbH Germany, part of Springer Nature.
WOS研究方向	Optics ; Physics
语种	英语
出版者	Springer Science and Business Media Deutschland GmbH
WOS记录号	WOS:000596514900003
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/151207]
专题	材料科学与工程学院省部共建有色金属先进加工与再利用国家重点实验室
作者单位	1.College of Civil Engineering and Mechanics, Lanzhou University, Lanzhou; 730000, China 2.School of Materials Science and Engineering, Lanzhou University of Technology, State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou; 730050, China; 3.Department of Mechanical and Electrical Engineering, Lanzhou Institute of Technology, Lanzhou; 730050, China;
推荐引用方式 GB/T 7714	Liang, Zefen,He, Tianxiang,Xue, Hongtao,et al. Inhomogeneities of charge distribution in porous graphitic carbon nitride g-CxNy nanosheets[J]. European Physical Journal D,2020,74(12).
APA	Liang, Zefen,He, Tianxiang,Xue, Hongtao,Tang, Fuling,&Fan, Ding.(2020).Inhomogeneities of charge distribution in porous graphitic carbon nitride g-CxNy nanosheets.European Physical Journal D,74(12).
MLA	Liang, Zefen,et al."Inhomogeneities of charge distribution in porous graphitic carbon nitride g-CxNy nanosheets".European Physical Journal D 74.12(2020).